ácido benzo[b]tiofen-3-ilborónico (contiene cantidades variables de anhídrido) - ≥97% , CAS No.113893-08-6

CAS: 113893-08-6 Cat. No.: B290885 Peso molecular: 178.01 Número EC: 808-005-7

GRADE & PURITY ≥97%

Synonyms

QVANIYYVZZLQJP-UHFFFAOYSA-N | Z1255383526 | Ácido (1-benzotiofen-3-il)borónico | NCGC00092009-01 | Ácido benzo[b]tiofen-3-ilborónico | AKOS004116364 | Ácido benzo[b]tien-3-ilborónico | Ácido benzo[b]tien-3-ilborónico, >=95,0% | NCGC00092009-03 | Tianafthe

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

aplicación：

Se puede utilizar el ácido benzo[b]tien-3-ilborónico:

Para preparar derivados de pirimidina sustituidos con tienilo como potentes compuestos antimicobacterianos.

Para preparar 17-heteroaril-3-hidroxestra-1,3,5,16-tetraeno-16-carbaldehído 3-O-protegido, que a su vez se utiliza para la síntesis de estranos canalizados con heteroarenos.

Como sustrato en el estudio de reacciones de acoplamiento sin metales de alcoholes alílicos con ácidos heteroaril borónicos.

Como material de partida para la preparación de ligandos de quinolina y piridina basados en tienilo, que a su vez se utilizan para sintetizar complejos de platino.

Specifications

Sinónimos

QVANIYYVZZLQJP-UHFFFAOYSA-N | Z1255383526 | Ácido (1-benzotiofen-3-il)borónico | NCGC00092009-01 | Ácido benzo[b]tiofen-3-ilborónico | AKOS004116364 | Ácido benzo[b]tien-3-ilborónico | Ácido benzo[b]tien-3-ilborónico, >=95, 0% | NCGC00092009-03 | Tianafthe

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504761938
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761938
• Sonrisas canónicas: B(C1=CSC2=CC=CC=C12)(O)O
• IUPAC Name: 1-benzothiophen-3-ylboronic acid
• InChIKey: QVANIYYVZZLQJP-UHFFFAOYSA-N
• INCHI: 1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
• Isómeros SMILES: B(C1=CSC2=CC=CC=C12)(O)O
• Peso molecular: 178.01
• Reaxy-Rn: 4992145
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4992145&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Benzenoids Thiophenes Heteroaromatic compounds Boronic acids Organic metalloid salts Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Benzenoid - Heteroaromatic compound - Thiophene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organoboron compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Sensitive to air; Sensitive to humidity
• Peso molecular: 178.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.026 Da
• Monoisotopic Mass: 178.026 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3